LY5
概要
| 表記: | (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid |
| 別名: | LY466195 |
| 組成式: | C16 H24 F2 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 346.37 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (3S,4aR,6S,8aR)-6-[[(2S)-2-carboxy-4,4-bis(fluoranyl)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | FC1(CN(C(C1)C(O)=O)CC2CC3C(CC2)CNC(C(O)=O)C3)F |
| InChI | InChI | 1.03 | InChI=1S/C16H24F2N2O4/c17-16(18)5-13(15(23)24)20(8-16)7-9-1-2-10-6-19-12(14(21)22)4-11(10)3-9/h9-13,19H,1-8H2,(H,21,22)(H,23,24)/t9-,10-,11+,12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | OXQXJYQSWZFDBB-WJTVCTBASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)CN3CC(F)(F)C[C@H]3C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)CN3CC(F)(F)C[CH]3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC2CNC(CC2CC1CN3CC(CC3C(=O)O)(F)F)C(=O)O |
